4-chloro-2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)sulfanyl-3-methyl-6-propan-2-ylphenol

C20H24Cl2O2S — CID 6454926

IUPAC4-chloro-2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)sulfanyl-3-methyl-6-propan-2-ylphenol
SMILESCc1c(Cl)cc(C(C)C)c(O)c1Sc1c(C)c(Cl)cc(C(C)C)c1O
InChIInChI=1S/C20H24Cl2O2S/c1-9(2)13-7-15(21)11(5)19(17(13)23)25-20-12(6)16(22)8-14(10(3)4)18(20)24/h7-10,23-24H,1-6H3
InChIKeyAALDANJLYWODLY-UHFFFAOYSA-N
MW399.38 g/mol
LogP7.42
Rot. Bonds4

About 4-chloro-2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)sulfanyl-3-methyl-6-propan-2-ylphenol

4-chloro-2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)sulfanyl-3-methyl-6-propan-2-ylphenol (PubChem CID 6454926) has the molecular formula C20H24Cl2O2S and a molecular weight of 399.38 g/mol. Its IUPAC name is 4-chloro-2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)sulfanyl-3-methyl-6-propan-2-ylphenol.

Molecular Properties

Compound Name4-chloro-2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)sulfanyl-3-methyl-6-propan-2-ylphenol
PubChem CID6454926
Molecular FormulaC20H24Cl2O2S
Molecular Weight399.38 g/mol
Exact Mass398.09
IUPAC Name4-chloro-2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)sulfanyl-3-methyl-6-propan-2-ylphenol
SMILESCc1c(Cl)cc(C(C)C)c(O)c1Sc1c(C)c(Cl)cc(C(C)C)c1O
InChIInChI=1S/C20H24Cl2O2S/c1-9(2)13-7-15(21)11(5)19(17(13)23)25-20-12(6)16(22)8-14(10(3)4)18(20)24/h7-10,23-24H,1-6H3
InChIKeyAALDANJLYWODLY-UHFFFAOYSA-N
XLogP7.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.38
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)sulfanyl-3-methyl-6-propan-2-ylphenol?
The IUPAC name of 4-chloro-2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)sulfanyl-3-methyl-6-propan-2-ylphenol (CID 6454926) is 4-chloro-2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)sulfanyl-3-methyl-6-propan-2-ylphenol.
What is the SMILES notation for 4-chloro-2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)sulfanyl-3-methyl-6-propan-2-ylphenol?
The canonical SMILES for 4-chloro-2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)sulfanyl-3-methyl-6-propan-2-ylphenol is Cc1c(Cl)cc(C(C)C)c(O)c1Sc1c(C)c(Cl)cc(C(C)C)c1O.
What is the InChIKey of 4-chloro-2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)sulfanyl-3-methyl-6-propan-2-ylphenol?
The InChIKey is AALDANJLYWODLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2O2S/c1-9(2)13-7-15(21)11(5)19(17(13)23)25-20-12(6)16(22)8-14(10(3)4)18(20)24/h7-10,23-24H,1-6H3.
What are the key properties of 4-chloro-2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)sulfanyl-3-methyl-6-propan-2-ylphenol?
4-chloro-2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)sulfanyl-3-methyl-6-propan-2-ylphenol has a molecular weight of 399.38 g/mol, XLogP of 7.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)sulfanyl-3-methyl-6-propan-2-ylphenol is sourced from PubChem (CID 6454926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).